4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid

C25H18Br2ClN3O5 — CID 126305248

About 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid

4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126305248) has the molecular formula C25H18Br2ClN3O5 and a molecular weight of 635.70 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126305248
• Molecular Formula: C25H18Br2ClN3O5
• Molecular Weight: 635.70 g/mol
• Exact Mass: 632.93
• IUPAC Name: 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H18Br2ClN3O5/c1-13-30-19-8-7-17(26)10-18(19)24(32)31(13)29-11-16-9-20(35-2)23(22(28)21(16)27)36-12-14-3-5-15(6-4-14)25(33)34/h3-11H,12H2,1-2H3,(H,33,34)
• InChIKey: QTQMYUBIDVVZRO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126305248) is 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is QTQMYUBIDVVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2ClN3O5/c1-13-30-19-8-7-17(26)10-18(19)24(32)31(13)29-11-16-9-20(35-2)23(22(28)21(16)27)36-12-14-3-5-15(6-4-14)25(33)34/h3-11H,12H2,1-2H3,(H,33,34).

What are the key properties of 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 635.70 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126305248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).